(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide

C25H33F3N6O5 — CID 59367028

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (PubChem CID 59367028) has the molecular formula C25H33F3N6O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
• PubChem CID: 59367028
• Molecular Formula: C25H33F3N6O5
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.25
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
• SMILES: NCCN(CCN)C(=O)C[C@H](N)C(=O)NC(C(=O)NCc1ccc(O)cc1)[C@H](O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H33F3N6O5/c26-25(27,28)17-5-3-16(4-6-17)22(37)21(24(39)32-14-15-1-7-18(35)8-2-15)33-23(38)19(31)13-20(36)34(11-9-29)12-10-30/h1-8,19,21-22,35,37H,9-14,29-31H2,(H,32,39)(H,33,38)/t19-,21?,22+/m0/s1
• InChIKey: YROUKAMXZHOYTG-KFEBLCFASA-N
• XLogP: -0.29
• TPSA: 197.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (CID 59367028) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)NC(C(=O)NCc1ccc(O)cc1)[C@H](O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

The InChIKey is YROUKAMXZHOYTG-KFEBLCFASA-N. The full InChI is InChI=1S/C25H33F3N6O5/c26-25(27,28)17-5-3-16(4-6-17)22(37)21(24(39)32-14-15-1-7-18(35)8-2-15)33-23(38)19(31)13-20(36)34(11-9-29)12-10-30/h1-8,19,21-22,35,37H,9-14,29-31H2,(H,32,39)(H,33,38)/t19-,21?,22+/m0/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide has a molecular weight of 554.57 g/mol, XLogP of -0.29, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is sourced from PubChem (CID 59367028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).